7-(2-cyanoethanoylamino)-8-oxidanylidene-3-(2-phenylpyridin-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-(2-cyanoethanoylamino)-8-oxidanylidene-3-(2-phenylpyridin-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[(2-cyanoacetyl)amino]-8-oxo-3-[(2-phenyl-3-pyridyl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[(2-cyano-1-oxoethyl)amino]-8-oxo-3-[(2-phenyl-3-pyridinyl)thio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[(2-cyanoacetyl)amino]-8-oxo-3-(2-phenylpyridin-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[(2-cyanoacetyl)amino]-8-keto-3-[(2-phenyl-3-pyridyl)thio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H16N4O4S2 MolecularWeight: 452.50614

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC#N)C(=O)O)SC3=C(N=CC=C3)C4=CC=CC=C4

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC#N)C(=O)O)SC3=C(N=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H16N4O4S2/c22-9-8-15(26)24-17-19(27)25-18(21(28)29)14(11-30-20(17)25)31-13-7-4-10-23-16(13)12-5-2-1-3-6-12/h1-7,10,17,20H,8,11H2,(H,24,26)(H,28,29)